NP-MRD: Showing NP-Card for n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0174076)

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Record Information

Version

2.0

Created at

2022-09-03 11:17:10 UTC

Updated at

2022-09-03 11:17:10 UTC

NP-MRD ID

NP0174076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

Description

N-[5-benzyl-2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-[5-benzyl-2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213172D          

 63 65  0  0  0  0            999 V2000
   -0.7320   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0174076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N2C(O)CCC(N=C(O)C(CCCNC(N)=N)N=C(O)C(N=C(O)C(O)COS(O)(=O)=O)C(C)OC(=O)C(N=C(O)C(CC3=CC=CC=C3)N(C)C1=O)C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H61N9O14S/c1-7-21(4)31-37(56)47(6)26(18-23-12-9-8-10-13-23)33(52)45-29(20(2)3)38(57)62-22(5)30(46-34(53)27(49)19-61-63(58,59)60)35(54)43-24(14-11-17-42-39(40)41)32(51)44-25-15-16-28(50)48(31)36(25)55/h8-10,12-13,20-22,24-31,49-50H,7,11,14-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60)

> <INCHI_KEY>
JYIHYFZAIPDBTI-UHFFFAOYSA-N

> <FORMULA>
C39H61N9O14S

> <MOLECULAR_WEIGHT>
912.03

> <EXACT_MASS>
911.405868854

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.79109023019168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-benzyl-2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.080571873078937

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.681341279819537

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.955966937274587

> <JCHEM_PKA_STRONGEST_BASIC>
11.875108918958329

> <JCHEM_POLAR_SURFACE_AREA>
363.24

> <JCHEM_REFRACTIVITY>
233.0799000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.366  -0.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -2.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.017  -3.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.050  -4.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.686  -0.043   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.230   0.518   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.302   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.374   3.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.158   3.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.063   2.174   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.595   2.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.221   3.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.316   4.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.784   4.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.176   0.145   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.574   3.556   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      16.004   1.540   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      16.774   2.874   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.234   0.206   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      17.338  -2.310   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      16.004  -4.620   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   61                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   30   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   45   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    5   62                                                  
CONECT   62   61   56   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

View in JSmol

Synonyms

Value	Source
N-[5-Benzyl-2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidate	Generator
N-[5-Benzyl-2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidate	Generator
N-[5-Benzyl-2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₃₉H₆₁N₉O₁₄S

Average Mass

912.0300 Da

Monoisotopic Mass

911.40587 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N2C(O)CCC(N=C(O)C(CCCNC(N)=N)N=C(O)C(N=C(O)C(O)COS(O)(=O)=O)C(C)OC(=O)C(N=C(O)C(CC3=CC=CC=C3)N(C)C1=O)C(C)C)C2=O

InChI Identifier

InChI=1S/C39H61N9O14S/c1-7-21(4)31-37(56)47(6)26(18-23-12-9-8-10-13-23)33(52)45-29(20(2)3)38(57)62-22(5)30(46-34(53)27(49)19-61-63(58,59)60)35(54)43-24(14-11-17-42-39(40)41)32(51)44-25-15-16-28(50)48(31)36(25)55/h8-10,12-13,20-22,24-31,49-50H,7,11,14-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60)

InChI Key

JYIHYFZAIPDBTI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Piperidine
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Guanidine
Lactam
Lactone
Secondary alcohol
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Alkanolamine
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Imine
Organic oxygen compound
Alcohol
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.54	ALOGPS
logS	-3.7	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162851481

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0174076)

MOL for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D MOL for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D SDF for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D-SDF for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

PDB for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D PDB for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

SMILES for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

INCHI for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

Structure for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D Structure for NP0174076 (n-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)